4-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 701162
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN(C1CC1)Cc1n(ccn1)C
• Canonical SMILES: Cn1ccnc1CN(C1CC1)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C20H25N5O/c1-15-18(20(26)25(23(15)3)17-7-5-4-6-8-17)13-24(16-9-10-16)14-19-21-11-12-22(19)2/h4-8,11-12,16H,9-10,13-14H2,1-3H3
• InChIKey: JTLNXYZFUVUUMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-({cyclopropyl[(1-methylimidazol-2-yl)methyl]amino}methyl)-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.32409874
• LogD (pH = 7.4): 1.3381313
• Log P: 1.4109079
• 摩尔折射率: 103.2777 cm^3
• 极化性: 39.06755 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.73
• 极化表面积: 47.99 Å^2
• 可自由旋转的化学键: 6